cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C31H47N5O7 — CID 70333094

About cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 70333094) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 70333094
• Molecular Formula: C31H47N5O7
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.35
• IUPAC Name: cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N/C(=C/C1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OCC1CC1
• InChI: InChI=1S/C31H47N5O7/c1-15(2)21(28(41)43-14-17-10-11-17)34-29(42)35-24(30(3,4)5)27(40)36-13-18-20(31(18,6)7)22(36)26(39)33-19(12-16-8-9-16)23(37)25(32)38/h12,15-18,20-22,24H,8-11,13-14H2,1-7H3,(H2,32,38)(H,33,39)(H2,34,35,42)/b19-12+/t18-,20-,21-,22-,24+/m0/s1
• InChIKey: BBZYNMALUUEDPN-MGDZIVDPSA-N
• XLogP: 1.63
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 70333094) is cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N/C(=C/C1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)OCC1CC1.

What is the InChIKey of cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is BBZYNMALUUEDPN-MGDZIVDPSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-15(2)21(28(41)43-14-17-10-11-17)34-29(42)35-24(30(3,4)5)27(40)36-13-18-20(31(18,6)7)22(36)26(39)33-19(12-16-8-9-16)23(37)25(32)38/h12,15-18,20-22,24H,8-11,13-14H2,1-7H3,(H2,32,38)(H,33,39)(H2,34,35,42)/b19-12+/t18-,20-,21-,22-,24+/m0/s1.

What are the key properties of cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 601.75 g/mol, XLogP of 1.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 70333094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).